ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate

C28H29NO4 — CID 174388786

IUPACethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate
SMILESCCOC(=O)CCC1(c2ccccc2)C=Nc2cc(OCCCO)cc(-c3ccccc3)c21
InChIInChI=1S/C28H29NO4/c1-2-32-26(31)14-15-28(22-12-7-4-8-13-22)20-29-25-19-23(33-17-9-16-30)18-24(27(25)28)21-10-5-3-6-11-21/h3-8,10-13,18-20,30H,2,9,14-17H2,1H3
InChIKeySTFMTMJUFCZDAM-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.46
Rot. Bonds10

About ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate

ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate (PubChem CID 174388786) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate
PubChem CID174388786
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate
SMILESCCOC(=O)CCC1(c2ccccc2)C=Nc2cc(OCCCO)cc(-c3ccccc3)c21
InChIInChI=1S/C28H29NO4/c1-2-32-26(31)14-15-28(22-12-7-4-8-13-22)20-29-25-19-23(33-17-9-16-30)18-24(27(25)28)21-10-5-3-6-11-21/h3-8,10-13,18-20,30H,2,9,14-17H2,1H3
InChIKeySTFMTMJUFCZDAM-UHFFFAOYSA-N
XLogP5.46
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate?
The IUPAC name of ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate (CID 174388786) is ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate is CCOC(=O)CCC1(c2ccccc2)C=Nc2cc(OCCCO)cc(-c3ccccc3)c21.
What is the InChIKey of ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate?
The InChIKey is STFMTMJUFCZDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-32-26(31)14-15-28(22-12-7-4-8-13-22)20-29-25-19-23(33-17-9-16-30)18-24(27(25)28)21-10-5-3-6-11-21/h3-8,10-13,18-20,30H,2,9,14-17H2,1H3.
What are the key properties of ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate?
ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate has a molecular weight of 443.54 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(3-hydroxypropoxy)-3,4-diphenylindol-3-yl]propanoate is sourced from PubChem (CID 174388786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).